4-Amino-4-methyl-2-pentanone Oxalate - CAS 625-03-6

Catalog:	BB031621
Product Name:	4-Amino-4-methyl-2-pentanone Oxalate
CAS:	625-03-6
Synonyms:	4-amino-4-methyl-2-pentanone;oxalic acid; 4-amino-4-methylpentan-2-one;oxalic acid

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Computed Properties

IUPAC Name:	4-amino-4-methylpentan-2-one;oxalic acid
Description:	4-Amino-4-methyl-2-pentanone Oxalate (CAS# 625-03-6) is a useful research chemical.
Molecular Weight:	205.21
Molecular Formula:	C8H15NO5
Canonical SMILES:	CC(=O)CC(C)(C)N.C(=O)(C(=O)O)O
InChI:	InChI=1S/C6H13NO.C2H2O4/c1-5(8)4-6(2,3)7;3-1(4)2(5)6/h4,7H2,1-3H3;(H,3,4)(H,5,6)
InChI Key:	PABISXFQAHDPMS-UHFFFAOYSA-N
Boiling Point:	169.4 °C at 760 mmHg
Density:	0.896 g/cm³
LogP:	0.55870

Publication Number	Title	Priority Date
CN-104430490-A	Bactericidal composition containing oxalate diacetone amine copper	20141112
CN-104430491-B	A kind of bactericidal composition containing oxalic acid copper diacetonamine	20141112
CN-105815333-B	A kind of bactericidal composition containing oxalic acid copper diacetonamine	20141112
CN-105284868-B	A kind of bactericidal composition containing oxalic acid copper diacetonamine	20141106
CN-105284888-B	A kind of bactericidal composition containing oxalic acid copper diacetonamine	20141106

PMID	Publication Date	Title	Journal
21581786	20090114	Bis(4-ammonio-4-methyl-pentan-2-one-κO)dioxalato-κO,O-copper(II)	Acta crystallographica. Section E, Structure reports online

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Complexity:	168
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	205.09502258
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	205.09502258
Rotatable Bond Count:	3
Topological Polar Surface Area:	118
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0